cyproconazole_RR_CONF5_gas

Title:	cyproconazole_RR_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210312
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
cyproconazole_RR_CONF5_gas
Cl	4.077721	-3.623318	-0.330846
O	-0.177447	1.166299	-1.787692
N	-0.992020	2.689524	0.584530
N	-1.444113	3.261409	-0.536122
N	-2.337980	4.266826	1.246773
C	-1.910851	-0.842690	0.921955
C	-2.401573	-0.166284	2.169241
C	-3.309241	-1.074791	1.401310
C	-1.688255	-0.107376	-0.380441
C	-0.284992	0.557297	-0.528351
C	-1.970345	-1.059552	-1.540788
C	-0.013634	1.619731	0.559644
C	0.825108	-0.482613	-0.455222
C	1.263451	-1.020695	0.752741
C	1.429169	-0.938945	-1.624396
C	2.260410	-1.982569	0.800823
C	2.421848	-1.904788	-1.592808
C	-1.534042	3.309414	1.638959
C	2.835417	-2.423566	-0.377867
C	-2.251479	4.196475	-0.092582
H	-1.241486	-1.682763	1.077621
H	-2.627256	0.891763	2.131628
H	-2.024254	-0.501708	3.127385
H	-3.557650	-2.039211	1.823740
H	-4.118733	-0.616875	0.845543
H	-2.425687	0.704435	-0.434084
H	-1.309759	-1.927698	-1.513992
H	-1.849658	-0.575020	-2.507366
H	-2.994351	-1.427180	-1.474846
H	0.975337	2.046901	0.379174
H	-0.015152	1.183305	1.555831
H	-0.741093	1.955853	-1.789359
H	0.831709	-0.702313	1.692625
H	1.124022	-0.537004	-2.578840
H	2.586477	-2.382552	1.750871
H	2.874859	-2.247431	-2.512908
H	-1.316273	3.035671	2.660022
H	-2.794753	4.844393	-0.761923

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.727696
O2	C10	1.402993
O2	H32	0.970101
N3	C12	1.449936
N3	C18	1.337861
N3	N4	1.336900
N4	C20	1.312599
N5	C20	1.343988
N5	C18	1.310253
C6	C9	1.512108
C6	C7	1.501351
C6	C8	1.496378
C6	H21	1.085359
C7	C8	1.496317
C7	H23	1.083014
C7	H22	1.082502
C8	H25	1.083440
C8	H24	1.081786
C9	C10	1.559748
C9	C11	1.527291
C9	H26	1.098053
C10	C12	1.544712
C10	C13	1.522853
C11	H27	1.091224
C11	H29	1.089994
C11	H28	1.087938
C12	H30	1.092294
C12	H31	1.087593
C13	C14	1.393144
C13	C15	1.392873
C14	C16	1.386160
C14	H33	1.082197
C15	C17	1.385374
C15	H34	1.079646
C16	C19	1.383626
C16	H35	1.081156
C17	C19	1.384287
C17	H36	1.081299
C18	H37	1.079318
C20	H38	1.078407

Total SCF energy

	Value	Units
Total Energy	-1282.15785093	Eh
Nuclear Repulsion	1703.78986286	Eh
Electronic Energy	-2985.94771379	Eh
One Electron Energy	-5135.57528077	Eh
Two Electron Energy	2149.62756698	Eh
Potential Energy	-2560.05328632	Eh
Kinetic Energy	1277.89543539	Eh
Virial Ratio	2.00333550
Dispersion correction	-0.021237169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.19267	22.87371	-0.31896
y	4.66603	-4.77354	-0.10751
z	3.61965	-2.97966	0.63999
μ [Debye]			1.83798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.15785093	Eh
Final Single Point Energy	-1282.1790881
Nuclear Repulsion	1703.78986286	Eh
Dispersion correction	-0.021237169	Eh

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